5-(2-chlorophenyl)-1,3-dihydro-1-methyl-7-nitro-2h-1,4-benzodiazepin-2-one | C16H12ClN3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ALV1
FormulaC16H12ClN3O3
IUPAC InChI Key
UPJPKZVWXXNQBS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13ClN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3,(H,22,23)
IUPAC Name
5-(2-chlorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
Common Name5-(2-chlorophenyl)-1,3-dihydro-1-methyl-7-nitro-2h-1,4-benzodiazepin-2-one
Canonical SMILES (Daylight)
CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303805
ChemSpider ID460363
ChEMBL ID 269232
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 22:40:13 (hh:mm:ss)

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